(3S,8aS)-7,7-difluoro-3-(propan-2-yloxymethyl)-2,3,5,6,8,8a-hexahydro-1H-indolizine

C12H21F2NO — CID 171769972

IUPAC(3S,8aS)-7,7-difluoro-3-(propan-2-yloxymethyl)-2,3,5,6,8,8a-hexahydro-1H-indolizine
SMILESCC(C)OC[C@@H]1CC[C@H]2CC(F)(F)CCN12
InChIInChI=1S/C12H21F2NO/c1-9(2)16-8-11-4-3-10-7-12(13,14)5-6-15(10)11/h9-11H,3-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyGYLZPBOSQZDMNY-QWRGUYRKSA-N
MW233.30 g/mol
LogP2.67
Rot. Bonds3

About (3S,8aS)-7,7-difluoro-3-(propan-2-yloxymethyl)-2,3,5,6,8,8a-hexahydro-1H-indolizine

(3S,8aS)-7,7-difluoro-3-(propan-2-yloxymethyl)-2,3,5,6,8,8a-hexahydro-1H-indolizine (PubChem CID 171769972) has the molecular formula C12H21F2NO and a molecular weight of 233.30 g/mol. Its IUPAC name is (3S,8aS)-7,7-difluoro-3-(propan-2-yloxymethyl)-2,3,5,6,8,8a-hexahydro-1H-indolizine.

Molecular Properties

Compound Name(3S,8aS)-7,7-difluoro-3-(propan-2-yloxymethyl)-2,3,5,6,8,8a-hexahydro-1H-indolizine
PubChem CID171769972
Molecular FormulaC12H21F2NO
Molecular Weight233.30 g/mol
Exact Mass233.16
IUPAC Name(3S,8aS)-7,7-difluoro-3-(propan-2-yloxymethyl)-2,3,5,6,8,8a-hexahydro-1H-indolizine
SMILESCC(C)OC[C@@H]1CC[C@H]2CC(F)(F)CCN12
InChIInChI=1S/C12H21F2NO/c1-9(2)16-8-11-4-3-10-7-12(13,14)5-6-15(10)11/h9-11H,3-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyGYLZPBOSQZDMNY-QWRGUYRKSA-N
XLogP2.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-7,7-difluoro-3-(propan-2-yloxymethyl)-2,3,5,6,8,8a-hexahydro-1H-indolizine?
The IUPAC name of (3S,8aS)-7,7-difluoro-3-(propan-2-yloxymethyl)-2,3,5,6,8,8a-hexahydro-1H-indolizine (CID 171769972) is (3S,8aS)-7,7-difluoro-3-(propan-2-yloxymethyl)-2,3,5,6,8,8a-hexahydro-1H-indolizine.
What is the SMILES notation for (3S,8aS)-7,7-difluoro-3-(propan-2-yloxymethyl)-2,3,5,6,8,8a-hexahydro-1H-indolizine?
The canonical SMILES for (3S,8aS)-7,7-difluoro-3-(propan-2-yloxymethyl)-2,3,5,6,8,8a-hexahydro-1H-indolizine is CC(C)OC[C@@H]1CC[C@H]2CC(F)(F)CCN12.
What is the InChIKey of (3S,8aS)-7,7-difluoro-3-(propan-2-yloxymethyl)-2,3,5,6,8,8a-hexahydro-1H-indolizine?
The InChIKey is GYLZPBOSQZDMNY-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H21F2NO/c1-9(2)16-8-11-4-3-10-7-12(13,14)5-6-15(10)11/h9-11H,3-8H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (3S,8aS)-7,7-difluoro-3-(propan-2-yloxymethyl)-2,3,5,6,8,8a-hexahydro-1H-indolizine?
(3S,8aS)-7,7-difluoro-3-(propan-2-yloxymethyl)-2,3,5,6,8,8a-hexahydro-1H-indolizine has a molecular weight of 233.30 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-7,7-difluoro-3-(propan-2-yloxymethyl)-2,3,5,6,8,8a-hexahydro-1H-indolizine is sourced from PubChem (CID 171769972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).